9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one

C10H17N3OS — CID 82997702

IUPAC9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one
SMILESCCN1CCCC2(CC1)NC(=S)NC2=O
InChIInChI=1S/C10H17N3OS/c1-2-13-6-3-4-10(5-7-13)8(14)11-9(15)12-10/h2-7H2,1H3,(H2,11,12,14,15)
InChIKeyJLQRQMAJTAYFJI-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.24
Rot. Bonds1

About 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one

9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one (PubChem CID 82997702) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one.

Molecular Properties

Compound Name9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one
PubChem CID82997702
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one
SMILESCCN1CCCC2(CC1)NC(=S)NC2=O
InChIInChI=1S/C10H17N3OS/c1-2-13-6-3-4-10(5-7-13)8(14)11-9(15)12-10/h2-7H2,1H3,(H2,11,12,14,15)
InChIKeyJLQRQMAJTAYFJI-UHFFFAOYSA-N
XLogP0.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one?
The IUPAC name of 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one (CID 82997702) is 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one.
What is the SMILES notation for 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one?
The canonical SMILES for 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one is CCN1CCCC2(CC1)NC(=S)NC2=O.
What is the InChIKey of 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one?
The InChIKey is JLQRQMAJTAYFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-13-6-3-4-10(5-7-13)8(14)11-9(15)12-10/h2-7H2,1H3,(H2,11,12,14,15).
What are the key properties of 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one?
9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one has a molecular weight of 227.33 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-sulfanylidene-1,3,9-triazaspiro[4.6]undecan-4-one is sourced from PubChem (CID 82997702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).